MMsINC Database Search


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MMsINC code: MMs03106809

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

O1c2cc(ccc2OC1)-c1cncnc1NCc1ccccc1OC

InChI:

InChI=1/C19H17N3O3/c1-23-16-5-3-2-4-14(16)9-21-19-15(10-20-11-22-19)13-6-7-17-18(8-13)25-12-24-17/h2-8,10-11H,9,12H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5002 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -4.59522	SlogP: 3.7594	Reactive groups: 0

Topological Properties
Globularity: 0.216559	Sterimol/B1: 2.41446	Sterimol/B2: 4.79688	Sterimol/B3: 7.34803
Sterimol/B4: 7.57833	Sterimol/L: 13.1408

Surface and Volume Properties
Accessible surface: 580.314	Positive charged surface: 412.714	Negative charged surface: 163.121	Volume: 314.375
Hydrophobic surface: 451.213	Hydrophilic surface: 129.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.